N,1-diethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 667471
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn(cc1)CC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1ccn(n1)CC)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H23N5O2/c1-4-22(18(24)15-8-11-23(5-2)21-15)10-9-17-19-14-7-6-13(25-3)12-16(14)20-17/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20)
• InChIKey: XCVHMXNNDBMALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-diethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-diethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5050024
• LogD (pH = 7.4): 1.9509709
• Log P: 1.9618038
• 摩尔折射率: 106.9711 cm^3
• 极化性: 37.370075 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7